(4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H33N5O2 — CID 86730273

IUPAC(4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C3CCC3)CC2)n1
InChIInChI=1S/C21H33N5O2/c1-14(2)18-13-28-21(27)26(18)19-7-10-22-20(24-19)23-15(3)16-8-11-25(12-9-16)17-5-4-6-17/h7,10,14-18H,4-6,8-9,11-13H2,1-3H3,(H,22,23,24)/t15-,18+/m0/s1
InChIKeyCVKGNEYPSFSOQJ-MAUKXSAKSA-N
MW387.53 g/mol
LogP3.52
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730273) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730273
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name(4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C3CCC3)CC2)n1
InChIInChI=1S/C21H33N5O2/c1-14(2)18-13-28-21(27)26(18)19-7-10-22-20(24-19)23-15(3)16-8-11-25(12-9-16)17-5-4-6-17/h7,10,14-18H,4-6,8-9,11-13H2,1-3H3,(H,22,23,24)/t15-,18+/m0/s1
InChIKeyCVKGNEYPSFSOQJ-MAUKXSAKSA-N
XLogP3.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730273) is (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C3CCC3)CC2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is CVKGNEYPSFSOQJ-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-14(2)18-13-28-21(27)26(18)19-7-10-22-20(24-19)23-15(3)16-8-11-25(12-9-16)17-5-4-6-17/h7,10,14-18H,4-6,8-9,11-13H2,1-3H3,(H,22,23,24)/t15-,18+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 387.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(1-cyclobutylpiperidin-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).